1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene

C18H26O2S — CID 10402911

IUPAC1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene
SMILESCC(C)=CCCC/C=C(\C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S/c1-15(2)8-6-5-7-9-17(4)14-21(19,20)18-12-10-16(3)11-13-18/h8-13H,5-7,14H2,1-4H3/b17-9+
InChIKeyQMFSTKOFLUSYTD-RQZCQDPDSA-N
MW306.47 g/mol
LogP4.85
Rot. Bonds7

About 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene

1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene (PubChem CID 10402911) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene
PubChem CID10402911
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene
SMILESCC(C)=CCCC/C=C(\C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S/c1-15(2)8-6-5-7-9-17(4)14-21(19,20)18-12-10-16(3)11-13-18/h8-13H,5-7,14H2,1-4H3/b17-9+
InChIKeyQMFSTKOFLUSYTD-RQZCQDPDSA-N
XLogP4.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
1-[(2E)-2-[(Z)-2-chloroethenyl]-6-methylhepta-2,5-dienyl]sulfonyl-4-methylbenzene
CID 176831774
4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
CID 71392567
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene
CID 176831801
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol
CID 54078765
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 171422851
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene (CID 10402911) is 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene is CC(C)=CCCC/C=C(\C)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene?
The InChIKey is QMFSTKOFLUSYTD-RQZCQDPDSA-N. The full InChI is InChI=1S/C18H26O2S/c1-15(2)8-6-5-7-9-17(4)14-21(19,20)18-12-10-16(3)11-13-18/h8-13H,5-7,14H2,1-4H3/b17-9+.
What are the key properties of 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene?
1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene has a molecular weight of 306.47 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 10402911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).